(2S)-2-acetamido-4-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]pentanamide

• ChemBase ID: 583364
• Molecular Formular: C13H22N4O2
• Molecular Mass: 266.33938
• Monoisotopic Mass: 266.17427596
• SMILES: n1[nH]cc(c1)CCNC(=O)[C@@H](NC(=O)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)NCCc1c[nH]nc1)NC(=O)C)C
• InChI: InChI=1S/C13H22N4O2/c1-9(2)6-12(17-10(3)18)13(19)14-5-4-11-7-15-16-8-11/h7-9,12H,4-6H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/t12-/m0/s1
• InChIKey: XAGQVTRMSIXSTQ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-4-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]pentanamide
• IUPAC Traditional name: (2S)-2-acetamido-4-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]pentanamide
• Synonyms: N~2~-acetyl-N~1~-[2-(1H-pyrazol-4-yl)ethyl]-L-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.77557
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.22815622
• LogD (pH = 7.4): 0.2282938
• Log P: 0.2282972
• Molar Refractivity: 73.3886 cm^3
• Polarizability: 27.992378 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.49
• LOG S: -1.56
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 7